CID 135346794

Inupadenant

Structural Information

Molecular Formula
C25H26F2N8O4S2
SMILES
C[S@](=O)CCOC1=C(C=C(C(=C1)N2CCN(CC2)CCN3C4=C(C5=NC(=NN5C(=N4)N)C6=CC=CO6)SC3=O)F)F
InChI
InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1
InChIKey
QYCCLUSYHJXDEX-RWYGWLOXSA-N
Compound name
7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

151
Patents

604.1486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.15588 229.1
[M+Na]+ 627.13782 242.0
[M-H]- 603.14132 236.4
[M+NH4]+ 622.18242 230.5
[M+K]+ 643.11176 235.2
[M+H-H2O]+ 587.14586 222.1
[M+HCOO]- 649.14680 233.2
[M+CH3COO]- 663.16245 235.5
[M+Na-2H]- 625.12327 221.4
[M]+ 604.14805 237.9
[M]- 604.14915 237.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe